Collect. Czech. Chem. Commun.
2000, 65, 1443-1454
https://doi.org/10.1135/cccc20001443
Calculation of Chemical Equilibrium in Complex Systems: System Restrictions
Petr Voňkaa and Jindřich Leitnerb,*
a Department of Physical Chemistry, Prague Institute of Chemical Technology, Technická 5, 166 28 Prague 6, Czech Republic
b Department of Solid State Engineering, Prague Institute of Chemical Technology, Technická 5, 166 28 Prague 6, Czech Republic
Abstract
The set of positive solutions of the mass balance equations Ω must not be empty; otherwise, at least one species exists which has zero number of moles independently of the chemical changes in the system. If the set Ω is empty, then numerical problems can occur in the course of the calculation of chemical equilibrium. Two examples demonstrate the importance of this problem and the algorithm, allowing to prove emptiness or non-emptiness of the set Ω, is proposed.
Keywords: Thermodynamics; Chemical equilibria; Gibbs energy; Mass balance equations; Non-stoichiometric methods.
References: 15 live references.
